N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine

C29H35Cl2N5O3 — CID 90164056

About N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine

N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine (PubChem CID 90164056) has the molecular formula C29H35Cl2N5O3 and a molecular weight of 572.54 g/mol. Its IUPAC name is N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
• PubChem CID: 90164056
• Molecular Formula: C29H35Cl2N5O3
• Molecular Weight: 572.54 g/mol
• Exact Mass: 571.21
• IUPAC Name: N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
• SMILES: COc1cc(Nc2ncc(OCc3c(Cl)c(C)cc(OC)c3Cl)cn2)ccc1N1CCC2(CCNCC2)CC1
• InChI: InChI=1S/C29H35Cl2N5O3/c1-19-14-25(38-3)27(31)22(26(19)30)18-39-21-16-33-28(34-17-21)35-20-4-5-23(24(15-20)37-2)36-12-8-29(9-13-36)6-10-32-11-7-29/h4-5,14-17,32H,6-13,18H2,1-3H3,(H,33,34,35)
• InChIKey: VVVHKVWKIFMUIF-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 80.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine?

The IUPAC name of N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine (CID 90164056) is N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine.

What is the SMILES notation for N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine?

The canonical SMILES for N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine is COc1cc(Nc2ncc(OCc3c(Cl)c(C)cc(OC)c3Cl)cn2)ccc1N1CCC2(CCNCC2)CC1.

What is the InChIKey of N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine?

The InChIKey is VVVHKVWKIFMUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O3/c1-19-14-25(38-3)27(31)22(26(19)30)18-39-21-16-33-28(34-17-21)35-20-4-5-23(24(15-20)37-2)36-12-8-29(9-13-36)6-10-32-11-7-29/h4-5,14-17,32H,6-13,18H2,1-3H3,(H,33,34,35).

What are the key properties of N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine?

N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine has a molecular weight of 572.54 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-3-methoxyphenyl]-5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine is sourced from PubChem (CID 90164056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).